CID 85231

1-benzyl-3-carboxypyridinium

Structural Information

Molecular Formula
C13H12NO2
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1
InChIKey
AVWFAACIXBQMBF-UHFFFAOYSA-O
Compound name
1-benzylpyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

273
Patents

214.0868 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.094076 148.3
[M+Na]+ 237.076018 155.5
[M-H]- 213.079524 152.7
[M+NH4]+ 232.120623 164.2
[M+K]+ 253.049958 146.3
[M+H-H2O]+ 197.084060 143.3
[M+HCOO]- 259.085001 169.4
[M+CH3COO]- 273.100651 177.4
[M+Na-2H]- 235.061466 156.7
[M]+ 214.08625142 146.3
[M]- 214.08734858 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe